REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3etn_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXIESI QELLQKEAQA VLNIPVTDAY EKAVELIVEQ IHRKKGKLVT DATA SEQUENCE SGXGKAGQIA XNIATTFCST GIPSVFLHPS EAQHGDLGIL QENDLLLLIS DATA SEQUENCE NSGKTREIVE LTQLAHNLNP GLKFIVITGN PDSPLASESD VCLSTGHPAE DATA SEQUENCE VCTLGXTPTT STTVXTVIGD ILVVQTXKRT EFTIEEYSKR HHGGYLGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.573 176.870 -0.495 0.000 1.165 -4 L CA 0.000 54.589 54.840 -0.419 0.000 0.813 -4 L CB 0.000 41.667 42.059 -0.654 0.000 0.961 -3 Y N 0.074 120.418 120.300 0.073 0.000 2.635 -3 Y HA 0.642 5.192 4.550 -0.000 0.000 0.373 -3 Y C 0.268 176.223 175.900 0.092 0.000 1.000 -3 Y CA -2.193 55.947 58.100 0.068 0.000 1.219 -3 Y CB 0.455 38.932 38.460 0.029 0.000 1.294 -3 Y HN 0.373 nan 8.280 nan 0.000 0.612 -2 F N 2.627 122.624 119.950 0.078 0.000 2.607 -2 F HA 0.132 4.659 4.527 -0.000 0.000 0.374 -2 F C 0.205 176.044 175.800 0.066 0.000 1.104 -2 F CA 0.177 58.210 58.000 0.055 0.000 1.296 -2 F CB 0.569 39.582 39.000 0.023 0.000 1.085 -2 F HN 0.337 nan 8.300 nan 0.000 0.584 -1 Q N 5.156 124.438 119.800 -0.863 0.000 2.310 -1 Q HA 0.479 4.818 4.340 -0.000 0.000 0.270 -1 Q C -0.024 175.287 176.000 -1.148 0.000 1.025 -1 Q CA -0.779 54.577 55.803 -0.745 0.000 0.772 -1 Q CB 1.554 30.096 28.738 -0.326 0.000 1.253 -1 Q HN 0.985 nan 8.270 nan 0.000 0.450 3 E N 1.012 121.181 120.200 -0.053 0.000 2.106 3 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 3 E C 1.969 178.531 176.600 -0.063 0.000 0.984 3 E CA 1.724 58.089 56.400 -0.057 0.000 0.806 3 E CB -0.096 29.558 29.700 -0.076 0.000 0.750 3 E HN 0.338 nan 8.360 nan 0.000 0.458 4 S N -0.136 115.516 115.700 -0.079 0.000 2.368 4 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 4 S C 1.887 176.461 174.600 -0.044 0.000 1.030 4 S CA 0.958 59.117 58.200 -0.068 0.000 0.999 4 S CB -0.228 62.925 63.200 -0.078 0.000 0.844 4 S HN 0.208 nan 8.310 nan 0.000 0.459 5 I N 1.023 121.572 120.570 -0.036 0.000 2.315 5 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 5 I C 2.731 178.834 176.117 -0.023 0.000 1.117 5 I CA 1.089 62.375 61.300 -0.025 0.000 1.404 5 I CB -0.379 37.611 38.000 -0.018 0.000 1.071 5 I HN 0.386 nan 8.210 nan 0.000 0.419 6 Q N 0.397 120.183 119.800 -0.024 0.000 2.124 6 Q HA -0.270 4.069 4.340 -0.000 0.000 0.202 6 Q C 2.127 178.114 176.000 -0.022 0.000 0.977 6 Q CA 1.656 57.446 55.803 -0.021 0.000 0.850 6 Q CB -0.160 28.565 28.738 -0.021 0.000 0.901 6 Q HN 0.499 nan 8.270 nan 0.000 0.429 7 E N 0.755 120.939 120.200 -0.028 0.000 2.106 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 7 E C 1.935 178.521 176.600 -0.023 0.000 0.984 7 E CA 0.579 56.963 56.400 -0.027 0.000 0.806 7 E CB 0.019 29.699 29.700 -0.034 0.000 0.750 7 E HN 0.328 nan 8.360 nan 0.000 0.458 8 L N 0.632 121.841 121.223 -0.023 0.000 2.042 8 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 8 L C 2.618 179.478 176.870 -0.016 0.000 1.076 8 L CA 0.940 55.769 54.840 -0.019 0.000 0.749 8 L CB -0.442 41.606 42.059 -0.018 0.000 0.893 8 L HN 0.279 nan 8.230 nan 0.000 0.432 9 L N -0.763 120.451 121.223 -0.016 0.000 2.042 9 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 9 L C 2.782 179.644 176.870 -0.013 0.000 1.076 9 L CA 1.399 56.231 54.840 -0.013 0.000 0.749 9 L CB -0.632 41.419 42.059 -0.013 0.000 0.893 9 L HN 0.372 nan 8.230 nan 0.000 0.432 10 Q N 0.164 119.956 119.800 -0.014 0.000 2.061 10 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 10 Q C 2.264 178.257 176.000 -0.012 0.000 0.984 10 Q CA 1.725 57.520 55.803 -0.013 0.000 0.846 10 Q CB -0.177 28.552 28.738 -0.015 0.000 0.902 10 Q HN 0.494 nan 8.270 nan 0.000 0.421 11 K N 0.445 120.837 120.400 -0.014 0.000 2.057 11 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 11 K C 2.077 178.670 176.600 -0.011 0.000 1.050 11 K CA 1.016 57.295 56.287 -0.012 0.000 0.935 11 K CB 0.050 32.541 32.500 -0.015 0.000 0.715 11 K HN 0.191 nan 8.250 nan 0.000 0.439 12 E N 0.596 120.789 120.200 -0.012 0.000 2.051 12 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 12 E C 2.136 178.731 176.600 -0.008 0.000 0.991 12 E CA 1.191 57.584 56.400 -0.010 0.000 0.799 12 E CB -0.135 29.558 29.700 -0.011 0.000 0.748 12 E HN 0.309 nan 8.360 nan 0.000 0.449 13 A N 1.331 124.146 122.820 -0.009 0.000 1.902 13 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 13 A C 2.174 179.753 177.584 -0.007 0.000 1.181 13 A CA 1.873 53.904 52.037 -0.009 0.000 0.623 13 A CB -0.497 18.497 19.000 -0.010 0.000 0.818 13 A HN 0.137 nan 8.150 nan 0.000 0.443 14 Q N -0.111 119.685 119.800 -0.006 0.000 2.084 14 Q HA -0.035 4.304 4.340 -0.000 0.000 0.202 14 Q C 2.033 178.033 176.000 0.001 0.000 0.978 14 Q CA 2.106 57.907 55.803 -0.003 0.000 0.844 14 Q CB -0.617 28.119 28.738 -0.004 0.000 0.898 14 Q HN 0.559 nan 8.270 nan 0.000 0.426 15 A N -0.607 122.213 122.820 -0.000 0.000 1.908 15 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 15 A C 2.262 179.851 177.584 0.009 0.000 1.181 15 A CA 1.726 53.765 52.037 0.005 0.000 0.627 15 A CB -0.852 18.147 19.000 -0.001 0.000 0.818 15 A HN 0.282 nan 8.150 nan 0.000 0.445 16 V N -0.020 119.895 119.914 0.003 0.000 2.358 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 16 V C 2.512 178.606 176.094 -0.000 0.000 1.047 16 V CA 1.851 64.152 62.300 0.002 0.000 1.035 16 V CB -0.705 31.115 31.823 -0.006 0.000 0.658 16 V HN 0.573 nan 8.190 nan 0.000 0.452 17 L N 0.334 121.556 121.223 -0.002 0.000 2.191 17 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 17 L C 1.936 178.808 176.870 0.004 0.000 1.103 17 L CA 1.152 55.989 54.840 -0.004 0.000 0.769 17 L CB -0.532 41.524 42.059 -0.005 0.000 0.908 17 L HN 0.395 nan 8.230 nan 0.000 0.438 18 N N -0.070 118.637 118.700 0.011 0.000 2.398 18 N HA 0.129 4.869 4.740 -0.000 0.000 0.188 18 N C 0.412 175.943 175.510 0.034 0.000 1.122 18 N CA 0.226 53.288 53.050 0.021 0.000 0.866 18 N CB -0.050 38.451 38.487 0.024 0.000 0.970 18 N HN 0.223 nan 8.380 nan 0.000 0.462 19 I N 3.160 123.751 120.570 0.036 0.000 2.742 19 I HA -0.023 4.146 4.170 -0.000 0.000 0.287 19 I C -1.775 174.390 176.117 0.079 0.000 1.186 19 I CA -1.141 60.197 61.300 0.064 0.000 1.417 19 I CB 0.207 38.245 38.000 0.063 0.000 1.377 19 I HN -0.152 nan 8.210 nan 0.000 0.556 20 P HA 0.067 nan 4.420 nan 0.000 0.267 20 P C -0.757 176.652 177.300 0.181 0.000 1.205 20 P CA 0.002 63.166 63.100 0.106 0.000 0.765 20 P CB 0.682 32.435 31.700 0.087 0.000 0.828 21 V N 3.947 123.941 119.914 0.134 0.000 2.349 21 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 21 V C 0.720 176.901 176.094 0.145 0.000 1.014 21 V CA -0.225 62.173 62.300 0.163 0.000 0.826 21 V CB 1.120 32.957 31.823 0.023 0.000 1.009 21 V HN 0.786 nan 8.190 nan 0.000 0.431 22 T N -0.372 114.307 114.554 0.208 0.000 2.742 22 T HA 0.368 4.718 4.350 -0.000 0.000 0.282 22 T C 0.707 175.489 174.700 0.137 0.000 1.025 22 T CA -0.054 62.119 62.100 0.121 0.000 1.020 22 T CB 1.802 70.710 68.868 0.067 0.000 1.317 22 T HN 0.527 nan 8.240 nan 0.000 0.538 23 D N 0.087 120.531 120.400 0.074 0.000 2.378 23 D HA 0.027 4.667 4.640 -0.000 0.000 0.222 23 D C 1.992 178.317 176.300 0.041 0.000 0.980 23 D CA 0.988 55.026 54.000 0.062 0.000 0.907 23 D CB -0.759 40.061 40.800 0.033 0.000 0.899 23 D HN 0.698 nan 8.370 nan 0.000 0.527 24 A N 0.083 122.903 122.820 0.001 0.000 1.948 24 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 24 A C 1.955 179.466 177.584 -0.122 0.000 1.177 24 A CA 1.327 53.308 52.037 -0.093 0.000 0.636 24 A CB -1.177 17.717 19.000 -0.176 0.000 0.815 24 A HN 0.323 nan 8.150 nan 0.000 0.449 25 Y N -0.618 119.688 120.300 0.010 0.000 2.145 25 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 25 Y C 2.492 178.403 175.900 0.018 0.000 1.145 25 Y CA 1.817 59.928 58.100 0.019 0.000 1.148 25 Y CB -0.416 38.056 38.460 0.020 0.000 0.981 25 Y HN 0.518 nan 8.280 nan 0.000 0.507 26 E N 0.493 120.791 120.200 0.164 0.000 2.085 26 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 26 E C 1.917 178.549 176.600 0.053 0.000 0.994 26 E CA 1.642 58.099 56.400 0.095 0.000 0.801 26 E CB -0.022 29.719 29.700 0.069 0.000 0.743 26 E HN 0.402 nan 8.360 nan 0.000 0.453 27 K N -0.076 120.339 120.400 0.024 0.000 2.057 27 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 27 K C 2.164 178.758 176.600 -0.010 0.000 1.049 27 K CA 1.068 57.353 56.287 -0.004 0.000 0.931 27 K CB -0.126 32.356 32.500 -0.030 0.000 0.714 27 K HN 0.143 nan 8.250 nan 0.000 0.440 28 A N 1.025 123.836 122.820 -0.016 0.000 1.873 28 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 28 A C 2.383 179.984 177.584 0.028 0.000 1.186 28 A CA 1.334 53.363 52.037 -0.013 0.000 0.616 28 A CB -0.635 18.346 19.000 -0.032 0.000 0.823 28 A HN 0.064 nan 8.150 nan 0.000 0.442 29 V N -0.052 119.903 119.914 0.069 0.000 2.358 29 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 29 V C 2.674 178.798 176.094 0.050 0.000 1.047 29 V CA 2.161 64.511 62.300 0.084 0.000 1.035 29 V CB -0.980 30.909 31.823 0.109 0.000 0.658 29 V HN 0.647 nan 8.190 nan 0.000 0.452 30 E N -0.185 120.038 120.200 0.039 0.000 2.085 30 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 30 E C 2.177 178.787 176.600 0.017 0.000 0.994 30 E CA 1.377 57.794 56.400 0.029 0.000 0.801 30 E CB -0.487 29.226 29.700 0.022 0.000 0.743 30 E HN 0.658 nan 8.360 nan 0.000 0.453 31 L N -0.430 120.795 121.223 0.003 0.000 2.046 31 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 31 L C 2.552 179.412 176.870 -0.016 0.000 1.077 31 L CA 1.351 56.185 54.840 -0.010 0.000 0.747 31 L CB -0.414 41.631 42.059 -0.024 0.000 0.896 31 L HN 0.264 nan 8.230 nan 0.000 0.432 32 I N -1.118 119.436 120.570 -0.026 0.000 2.179 32 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 32 I C 2.422 178.531 176.117 -0.013 0.000 1.088 32 I CA 1.068 62.327 61.300 -0.067 0.000 1.357 32 I CB -0.269 37.663 38.000 -0.113 0.000 1.051 32 I HN 0.003 nan 8.210 nan 0.000 0.409 33 V N 0.732 120.663 119.914 0.028 0.000 2.295 33 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 33 V C 2.515 178.668 176.094 0.098 0.000 1.049 33 V CA 2.237 64.586 62.300 0.083 0.000 1.024 33 V CB -0.634 31.232 31.823 0.072 0.000 0.648 33 V HN 0.450 nan 8.190 nan 0.000 0.447 34 E N -0.033 120.199 120.200 0.053 0.000 2.031 34 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 34 E C 2.268 178.882 176.600 0.023 0.000 0.994 34 E CA 1.567 57.989 56.400 0.037 0.000 0.800 34 E CB -0.221 29.491 29.700 0.020 0.000 0.752 34 E HN 0.504 nan 8.360 nan 0.000 0.447 35 Q N -0.596 119.209 119.800 0.009 0.000 2.096 35 Q HA -0.008 4.332 4.340 -0.000 0.000 0.197 35 Q C 2.299 178.298 176.000 -0.003 0.000 0.964 35 Q CA 1.076 56.876 55.803 -0.004 0.000 0.838 35 Q CB -0.016 28.712 28.738 -0.016 0.000 0.906 35 Q HN 0.364 nan 8.270 nan 0.000 0.444 36 I N -1.097 119.475 120.570 0.003 0.000 2.499 36 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 36 I C 2.319 178.475 176.117 0.065 0.000 1.085 36 I CA 0.882 62.189 61.300 0.013 0.000 1.422 36 I CB -0.539 37.448 38.000 -0.022 0.000 1.165 36 I HN 0.133 nan 8.210 nan 0.000 0.440 37 H N 0.896 119.964 119.070 -0.004 0.000 2.357 37 H HA 0.064 4.620 4.556 -0.000 0.000 0.301 37 H C 2.283 177.623 175.328 0.020 0.000 1.082 37 H CA 1.792 57.852 56.048 0.020 0.000 1.342 37 H CB 0.246 30.029 29.762 0.035 0.000 1.389 37 H HN 0.059 nan 8.280 nan 0.000 0.511 38 R N -0.226 120.264 120.500 -0.017 0.000 2.074 38 R HA 0.090 4.429 4.340 -0.000 0.000 0.218 38 R C 1.971 178.238 176.300 -0.054 0.000 1.137 38 R CA 0.877 56.935 56.100 -0.070 0.000 0.998 38 R CB 0.127 30.424 30.300 -0.004 0.000 0.895 38 R HN 0.203 nan 8.270 nan 0.000 0.442 39 K N 0.651 121.037 120.400 -0.023 0.000 2.418 39 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 39 K C -0.014 176.573 176.600 -0.022 0.000 1.035 39 K CA 0.204 56.479 56.287 -0.020 0.000 1.003 39 K CB 0.410 32.904 32.500 -0.011 0.000 0.793 39 K HN -0.051 nan 8.250 nan 0.000 0.494 40 K N -0.678 119.708 120.400 -0.023 0.000 3.230 40 K HA -0.127 4.192 4.320 -0.000 0.000 0.285 40 K C 0.316 176.910 176.600 -0.010 0.000 1.196 40 K CA 0.892 57.169 56.287 -0.017 0.000 0.838 40 K CB -2.498 29.988 32.500 -0.023 0.000 1.262 40 K HN 0.455 nan 8.250 nan 0.000 0.492 41 G N 1.177 109.970 108.800 -0.011 0.000 2.611 41 G HA2 0.353 4.313 3.960 -0.000 0.000 0.273 41 G HA3 0.353 4.313 3.960 -0.000 0.000 0.273 41 G C 0.114 175.005 174.900 -0.016 0.000 1.305 41 G CA -0.153 44.939 45.100 -0.013 0.000 1.010 41 G HN 0.274 nan 8.290 nan 0.000 0.509 42 K N -1.662 118.725 120.400 -0.023 0.000 2.395 42 K HA 0.656 4.976 4.320 -0.000 0.000 0.247 42 K C -1.524 175.044 176.600 -0.054 0.000 0.973 42 K CA -1.050 55.218 56.287 -0.032 0.000 0.828 42 K CB 2.092 34.583 32.500 -0.015 0.000 1.272 42 K HN 0.312 nan 8.250 nan 0.000 0.439 43 L N 2.158 123.329 121.223 -0.086 0.000 2.260 43 L HA 0.280 4.620 4.340 -0.000 0.000 0.289 43 L C -1.277 175.558 176.870 -0.058 0.000 1.057 43 L CA -0.298 54.469 54.840 -0.121 0.000 0.811 43 L CB 1.380 43.271 42.059 -0.280 0.000 1.184 43 L HN 0.506 nan 8.230 nan 0.000 0.429 44 V N 4.620 124.509 119.914 -0.042 0.000 2.350 44 V HA 0.457 4.577 4.120 -0.000 0.000 0.276 44 V C 0.469 176.551 176.094 -0.020 0.000 1.028 44 V CA -0.319 61.963 62.300 -0.030 0.000 0.860 44 V CB 1.229 33.023 31.823 -0.048 0.000 0.990 44 V HN 0.902 nan 8.190 nan 0.000 0.453 45 T N 1.854 116.423 114.554 0.026 0.000 2.943 45 T HA 0.785 5.135 4.350 -0.000 0.000 0.284 45 T C -0.232 174.461 174.700 -0.012 0.000 1.015 45 T CA -0.614 61.534 62.100 0.080 0.000 1.042 45 T CB 1.912 70.908 68.868 0.213 0.000 1.055 45 T HN 0.614 nan 8.240 nan 0.000 0.500 46 S N -0.362 115.351 115.700 0.023 0.000 2.552 46 S HA 0.815 5.285 4.470 -0.000 0.000 0.272 46 S C -0.645 174.005 174.600 0.082 0.000 1.150 46 S CA -0.013 58.116 58.200 -0.119 0.000 0.849 46 S CB 1.210 64.251 63.200 -0.264 0.000 1.113 46 S HN 1.639 nan 8.310 nan 0.000 0.458 50 K N -0.270 120.137 120.400 0.012 0.000 2.103 50 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 50 K C 2.622 179.222 176.600 -0.001 0.000 1.048 50 K CA 2.061 58.348 56.287 -0.000 0.000 0.930 50 K CB -0.386 32.114 32.500 -0.001 0.000 0.716 50 K HN 0.478 nan 8.250 nan 0.000 0.444 51 A N 0.682 123.509 122.820 0.013 0.000 1.908 51 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 51 A C 2.321 179.926 177.584 0.035 0.000 1.181 51 A CA 1.949 54.001 52.037 0.024 0.000 0.627 51 A CB -1.168 17.851 19.000 0.031 0.000 0.818 51 A HN 0.535 nan 8.150 nan 0.000 0.445 52 G N -1.001 107.825 108.800 0.043 0.000 2.432 52 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 52 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 52 G C 1.573 176.395 174.900 -0.130 0.000 1.135 52 G CA 1.021 46.163 45.100 0.070 0.000 0.767 52 G HN 0.651 nan 8.290 nan 0.000 0.550 53 Q N -0.427 119.303 119.800 -0.117 0.000 2.172 53 Q HA 0.026 4.365 4.340 -0.000 0.000 0.200 53 Q C 2.525 178.455 176.000 -0.117 0.000 0.964 53 Q CA 0.523 56.225 55.803 -0.168 0.000 0.855 53 Q CB -0.058 28.621 28.738 -0.099 0.000 0.918 53 Q HN 0.386 nan 8.270 nan 0.000 0.444 54 I N 0.910 121.449 120.570 -0.051 0.000 2.226 54 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 54 I C 1.470 177.591 176.117 0.008 0.000 1.100 54 I CA 0.581 61.872 61.300 -0.014 0.000 1.374 54 I CB -1.711 36.297 38.000 0.013 0.000 1.057 54 I HN 0.062 nan 8.210 nan 0.000 0.413 58 I N 1.330 121.936 120.570 0.060 0.000 2.353 58 I HA 0.059 4.229 4.170 -0.000 0.000 0.248 58 I C 2.491 178.740 176.117 0.220 0.000 1.119 58 I CA 1.330 62.698 61.300 0.113 0.000 1.417 58 I CB -0.279 37.830 38.000 0.182 0.000 1.078 58 I HN 0.395 nan 8.210 nan 0.000 0.421 59 A N 0.402 123.346 122.820 0.208 0.000 1.877 59 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 59 A C 2.389 180.070 177.584 0.162 0.000 1.186 59 A CA 2.444 54.613 52.037 0.221 0.000 0.620 59 A CB -1.095 18.022 19.000 0.196 0.000 0.822 59 A HN 0.342 nan 8.150 nan 0.000 0.443 60 T N -0.002 114.606 114.554 0.090 0.000 2.746 60 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 60 T C 2.001 176.714 174.700 0.022 0.000 1.039 60 T CA 2.016 64.142 62.100 0.044 0.000 1.142 60 T CB -0.542 68.339 68.868 0.020 0.000 0.866 60 T HN 0.611 nan 8.240 nan 0.000 0.444 61 T N 1.516 116.067 114.554 -0.006 0.000 2.788 61 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 61 T C 1.579 176.192 174.700 -0.145 0.000 1.044 61 T CA 0.917 62.961 62.100 -0.094 0.000 1.139 61 T CB -0.483 68.279 68.868 -0.176 0.000 0.867 61 T HN 0.261 nan 8.240 nan 0.000 0.454 62 F N 1.192 121.119 119.950 -0.039 0.000 2.134 62 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 62 F C 2.814 178.557 175.800 -0.096 0.000 1.097 62 F CA 0.089 58.048 58.000 -0.068 0.000 1.264 62 F CB -1.030 37.952 39.000 -0.031 0.000 1.001 62 F HN 0.193 nan 8.300 nan 0.000 0.479 63 C N -0.743 118.629 119.300 0.119 0.000 2.413 63 C HA -0.180 4.280 4.460 -0.000 0.000 0.276 63 C C 2.899 177.864 174.990 -0.042 0.000 1.248 63 C CA 1.591 60.627 59.018 0.030 0.000 1.742 63 C CB -1.323 26.423 27.740 0.010 0.000 2.017 63 C HN 0.397 nan 8.230 nan 0.000 0.481 64 S N 0.113 115.778 115.700 -0.058 0.000 2.474 64 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 64 S C 1.524 176.088 174.600 -0.060 0.000 0.997 64 S CA 1.642 59.816 58.200 -0.042 0.000 0.949 64 S CB -0.374 62.854 63.200 0.046 0.000 0.766 64 S HN 0.912 nan 8.310 nan 0.000 0.517 65 T N -2.722 111.628 114.554 -0.340 0.000 3.200 65 T HA 0.540 4.889 4.350 -0.000 0.000 0.284 65 T C 1.021 174.963 174.700 -1.263 0.000 1.009 65 T CA 0.326 61.807 62.100 -1.031 0.000 0.907 65 T CB 0.543 69.073 68.868 -0.564 0.000 1.120 65 T HN 0.414 nan 8.240 nan 0.000 0.534 66 G N 1.807 110.283 108.800 -0.540 0.000 2.132 66 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.234 66 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.234 66 G C -0.101 174.822 174.900 0.037 0.000 0.989 66 G CA -0.139 44.915 45.100 -0.078 0.000 0.676 66 G HN 0.563 nan 8.290 nan 0.000 0.522 67 I N 1.344 121.934 120.570 0.033 0.000 2.428 67 I HA 0.273 4.443 4.170 -0.000 0.000 0.279 67 I C -2.237 173.914 176.117 0.056 0.000 1.040 67 I CA -2.627 58.717 61.300 0.074 0.000 1.171 67 I CB 1.069 39.143 38.000 0.123 0.000 1.312 67 I HN -0.178 nan 8.210 nan 0.000 0.470 68 P HA 0.017 nan 4.420 nan 0.000 0.262 68 P C -0.152 177.154 177.300 0.010 0.000 1.182 68 P CA 0.617 63.734 63.100 0.029 0.000 0.761 68 P CB 0.677 32.391 31.700 0.023 0.000 0.795 69 S N 2.418 118.138 115.700 0.034 0.000 2.535 69 S HA 0.620 5.089 4.470 -0.000 0.000 0.272 69 S C -1.588 173.052 174.600 0.066 0.000 1.149 69 S CA -0.621 57.602 58.200 0.038 0.000 0.888 69 S CB 1.052 64.300 63.200 0.080 0.000 1.110 69 S HN 0.194 nan 8.310 nan 0.000 0.463 70 V N 4.828 124.783 119.914 0.067 0.000 2.971 70 V HA 0.738 4.858 4.120 -0.000 0.000 0.309 70 V C -1.388 174.790 176.094 0.140 0.000 1.130 70 V CA -0.890 61.468 62.300 0.097 0.000 0.964 70 V CB 1.961 33.819 31.823 0.057 0.000 1.029 70 V HN 0.900 nan 8.190 nan 0.000 0.427 71 F N 6.856 126.825 119.950 0.032 0.000 2.420 71 F HA 0.674 5.201 4.527 -0.000 0.000 0.352 71 F C -0.644 175.178 175.800 0.036 0.000 1.108 71 F CA -0.469 57.550 58.000 0.033 0.000 1.162 71 F CB 1.444 40.469 39.000 0.042 0.000 1.118 71 F HN 0.479 nan 8.300 nan 0.000 0.510 72 L N 7.503 128.335 121.223 -0.651 0.000 2.298 72 L HA 0.308 4.648 4.340 -0.000 0.000 0.284 72 L C -0.751 175.599 176.870 -0.867 0.000 1.013 72 L CA -0.425 54.103 54.840 -0.521 0.000 0.824 72 L CB 0.277 42.166 42.059 -0.283 0.000 1.221 72 L HN 0.636 nan 8.230 nan 0.000 0.418 73 H N 7.250 125.936 119.070 -0.639 0.000 2.929 73 H HA 0.202 4.758 4.556 -0.000 0.000 0.317 73 H C -1.961 173.231 175.328 -0.227 0.000 1.031 73 H CA -1.200 54.607 56.048 -0.402 0.000 1.466 73 H CB 1.609 31.379 29.762 0.014 0.000 1.482 73 H HN 0.536 nan 8.280 nan 0.000 0.561 74 P HA -0.105 nan 4.420 nan 0.000 0.225 74 P C 1.224 178.536 177.300 0.019 0.000 1.156 74 P CA 0.961 63.952 63.100 -0.183 0.000 0.787 74 P CB 0.328 31.893 31.700 -0.225 0.000 0.802 75 S N -0.270 115.574 115.700 0.239 0.000 2.388 75 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 75 S C 1.876 176.651 174.600 0.291 0.000 1.034 75 S CA 0.512 58.874 58.200 0.271 0.000 0.963 75 S CB -0.942 62.434 63.200 0.293 0.000 0.827 75 S HN -0.003 nan 8.310 nan 0.000 0.481 76 E N 2.305 122.692 120.200 0.313 0.000 2.153 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 76 E C 2.352 179.039 176.600 0.145 0.000 0.988 76 E CA 1.054 57.558 56.400 0.173 0.000 0.811 76 E CB -0.761 28.983 29.700 0.074 0.000 0.746 76 E HN 0.643 nan 8.360 nan 0.000 0.466 77 A N 1.596 124.468 122.820 0.085 0.000 1.958 77 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 77 A C 2.024 179.606 177.584 -0.003 0.000 1.178 77 A CA 1.732 53.776 52.037 0.012 0.000 0.642 77 A CB -0.618 18.358 19.000 -0.039 0.000 0.816 77 A HN 0.291 nan 8.150 nan 0.000 0.453 78 Q N -1.360 118.436 119.800 -0.008 0.000 2.488 78 Q HA -0.051 4.289 4.340 -0.000 0.000 0.211 78 Q C 0.451 176.248 176.000 -0.338 0.000 0.967 78 Q CA 0.707 56.420 55.803 -0.150 0.000 0.926 78 Q CB -0.009 28.624 28.738 -0.175 0.000 0.992 78 Q HN 0.823 nan 8.270 nan 0.000 0.506 79 H N -1.766 117.301 119.070 -0.005 0.000 2.581 79 H HA 0.267 4.823 4.556 -0.000 0.000 0.275 79 H C 0.972 176.295 175.328 -0.009 0.000 1.126 79 H CA 0.704 56.748 56.048 -0.007 0.000 1.097 79 H CB 1.523 31.281 29.762 -0.007 0.000 1.626 79 H HN 0.411 nan 8.280 nan 0.000 0.565 80 G N 0.857 109.682 108.800 0.043 0.000 2.545 80 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.195 80 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.195 80 G C 0.805 175.714 174.900 0.014 0.000 1.009 80 G CA 0.052 45.166 45.100 0.023 0.000 0.703 80 G HN 0.235 nan 8.290 nan 0.000 0.479 81 D N 0.458 120.873 120.400 0.025 0.000 2.309 81 D HA 0.033 4.673 4.640 -0.000 0.000 0.212 81 D C 2.415 178.708 176.300 -0.012 0.000 0.968 81 D CA 0.800 54.807 54.000 0.010 0.000 0.882 81 D CB -0.003 40.808 40.800 0.018 0.000 0.918 81 D HN 0.382 nan 8.370 nan 0.000 0.503 82 L N 0.558 121.770 121.223 -0.019 0.000 2.189 82 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 82 L C 2.067 178.920 176.870 -0.028 0.000 1.097 82 L CA 1.585 56.405 54.840 -0.033 0.000 0.764 82 L CB -0.561 41.475 42.059 -0.038 0.000 0.900 82 L HN 0.057 nan 8.230 nan 0.000 0.436 83 G N -0.979 107.810 108.800 -0.019 0.000 2.708 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.210 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.210 83 G C 1.435 176.326 174.900 -0.014 0.000 1.141 83 G CA 0.543 45.633 45.100 -0.016 0.000 0.788 83 G HN 0.420 nan 8.290 nan 0.000 0.531 84 I N 0.498 121.059 120.570 -0.015 0.000 2.567 84 I HA 0.091 4.261 4.170 -0.000 0.000 0.257 84 I C 1.228 177.335 176.117 -0.017 0.000 1.184 84 I CA -0.330 60.962 61.300 -0.014 0.000 1.451 84 I CB -0.176 37.814 38.000 -0.016 0.000 1.089 84 I HN -0.015 nan 8.210 nan 0.000 0.441 85 L N 1.618 122.827 121.223 -0.023 0.000 2.455 85 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 85 L C 0.309 177.168 176.870 -0.018 0.000 1.174 85 L CA 0.469 55.295 54.840 -0.023 0.000 0.869 85 L CB 0.154 42.197 42.059 -0.027 0.000 1.130 85 L HN 0.260 nan 8.230 nan 0.000 0.474 86 Q N 1.729 121.519 119.800 -0.016 0.000 2.445 86 Q HA 0.326 4.666 4.340 -0.000 0.000 0.281 86 Q C -0.812 175.180 176.000 -0.014 0.000 1.101 86 Q CA -0.970 54.825 55.803 -0.014 0.000 0.833 86 Q CB 2.136 30.867 28.738 -0.011 0.000 1.416 86 Q HN 0.481 nan 8.270 nan 0.000 0.451 87 E N 0.965 121.157 120.200 -0.013 0.000 2.442 87 E HA -0.138 4.212 4.350 -0.000 0.000 0.262 87 E C -0.350 176.243 176.600 -0.011 0.000 1.004 87 E CA 0.412 56.804 56.400 -0.013 0.000 0.928 87 E CB 0.217 29.910 29.700 -0.013 0.000 0.937 87 E HN 0.573 nan 8.360 nan 0.000 0.446 88 N N 1.751 120.445 118.700 -0.010 0.000 2.965 88 N HA -0.172 4.567 4.740 -0.000 0.000 0.232 88 N C -0.945 174.559 175.510 -0.010 0.000 0.913 88 N CA 1.168 54.213 53.050 -0.009 0.000 0.981 88 N CB -1.079 37.402 38.487 -0.010 0.000 1.077 88 N HN 0.513 nan 8.380 nan 0.000 0.589 89 D N 0.797 121.190 120.400 -0.011 0.000 2.361 89 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 89 D C 0.448 176.743 176.300 -0.010 0.000 1.200 89 D CA 0.119 54.109 54.000 -0.016 0.000 0.915 89 D CB 0.714 41.504 40.800 -0.017 0.000 1.170 89 D HN 0.162 nan 8.370 nan 0.000 0.444 90 L N 0.856 122.068 121.223 -0.018 0.000 2.431 90 L HA 0.424 4.763 4.340 -0.000 0.000 0.266 90 L C -1.577 175.290 176.870 -0.005 0.000 0.978 90 L CA -0.519 54.316 54.840 -0.008 0.000 0.822 90 L CB 1.534 43.572 42.059 -0.034 0.000 1.310 90 L HN 0.289 nan 8.230 nan 0.000 0.409 91 L N 4.895 126.143 121.223 0.041 0.000 2.307 91 L HA 0.544 4.883 4.340 -0.000 0.000 0.282 91 L C -0.942 175.975 176.870 0.078 0.000 1.051 91 L CA -0.695 54.171 54.840 0.043 0.000 0.804 91 L CB 1.674 43.762 42.059 0.048 0.000 1.197 91 L HN 0.544 nan 8.230 nan 0.000 0.431 92 L N 5.075 126.327 121.223 0.048 0.000 2.342 92 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 92 L C -1.081 175.833 176.870 0.074 0.000 0.997 92 L CA -0.011 54.875 54.840 0.076 0.000 0.838 92 L CB 1.156 43.252 42.059 0.062 0.000 1.224 92 L HN 0.394 nan 8.230 nan 0.000 0.416 93 L N 5.986 127.266 121.223 0.095 0.000 2.317 93 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 93 L C -0.573 176.340 176.870 0.072 0.000 1.024 93 L CA -0.631 54.237 54.840 0.046 0.000 0.810 93 L CB 1.901 43.951 42.059 -0.016 0.000 1.240 93 L HN 0.502 nan 8.230 nan 0.000 0.427 94 I N 2.086 122.691 120.570 0.060 0.000 2.389 94 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 94 I C -0.248 175.895 176.117 0.043 0.000 0.999 94 I CA -0.194 61.144 61.300 0.064 0.000 1.129 94 I CB 1.895 39.940 38.000 0.076 0.000 1.288 94 I HN 0.502 nan 8.210 nan 0.000 0.444 95 S N 4.541 120.267 115.700 0.044 0.000 2.737 95 S HA 0.219 4.689 4.470 -0.000 0.000 0.269 95 S C 0.366 174.992 174.600 0.042 0.000 1.150 95 S CA -0.644 57.577 58.200 0.034 0.000 1.077 95 S CB 0.857 64.072 63.200 0.024 0.000 1.075 95 S HN 0.680 nan 8.310 nan 0.000 0.476 96 N N 3.343 122.066 118.700 0.038 0.000 2.043 96 N HA -0.150 4.590 4.740 -0.000 0.000 0.193 96 N C 2.004 177.550 175.510 0.061 0.000 1.037 96 N CA 2.558 55.635 53.050 0.044 0.000 0.851 96 N CB -0.260 38.242 38.487 0.026 0.000 1.027 96 N HN 0.704 nan 8.380 nan 0.000 0.422 97 S N -1.469 114.261 115.700 0.050 0.000 2.423 97 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 97 S C 1.656 176.284 174.600 0.046 0.000 1.014 97 S CA 1.239 59.471 58.200 0.052 0.000 0.965 97 S CB -0.769 62.453 63.200 0.037 0.000 0.785 97 S HN 0.635 nan 8.310 nan 0.000 0.495 98 G N 2.097 110.922 108.800 0.042 0.000 2.148 98 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.254 98 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.254 98 G C 0.339 175.257 174.900 0.029 0.000 0.981 98 G CA 0.591 45.716 45.100 0.042 0.000 0.670 98 G HN 0.900 nan 8.290 nan 0.000 0.528 99 K N -0.770 119.642 120.400 0.020 0.000 2.761 99 K HA 0.308 4.628 4.320 -0.000 0.000 0.196 99 K C 0.039 176.641 176.600 0.002 0.000 1.134 99 K CA -0.140 56.152 56.287 0.009 0.000 1.082 99 K CB 0.130 32.637 32.500 0.012 0.000 0.768 99 K HN 0.105 nan 8.250 nan 0.000 0.475 100 T N 2.266 116.820 114.554 -0.001 0.000 2.871 100 T HA -0.015 4.335 4.350 -0.000 0.000 0.296 100 T C 1.128 175.819 174.700 -0.016 0.000 0.998 100 T CA 0.064 62.161 62.100 -0.006 0.000 1.162 100 T CB 1.257 70.119 68.868 -0.009 0.000 0.947 100 T HN 0.362 nan 8.240 nan 0.000 0.536 101 R N 2.564 123.060 120.500 -0.007 0.000 2.094 101 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 101 R C 1.697 177.985 176.300 -0.021 0.000 1.137 101 R CA 2.012 58.107 56.100 -0.009 0.000 0.943 101 R CB -0.067 30.235 30.300 0.003 0.000 0.850 101 R HN 0.599 nan 8.270 nan 0.000 0.433 102 E N 0.172 120.360 120.200 -0.019 0.000 2.204 102 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 102 E C 1.794 178.352 176.600 -0.071 0.000 0.989 102 E CA 0.904 57.285 56.400 -0.031 0.000 0.824 102 E CB 0.023 29.709 29.700 -0.023 0.000 0.756 102 E HN 0.383 nan 8.360 nan 0.000 0.477 103 I N -0.070 120.452 120.570 -0.081 0.000 2.406 103 I HA -0.134 4.036 4.170 -0.000 0.000 0.249 103 I C 2.041 178.072 176.117 -0.143 0.000 1.122 103 I CA 0.684 61.911 61.300 -0.122 0.000 1.431 103 I CB -0.776 37.160 38.000 -0.108 0.000 1.087 103 I HN 0.014 nan 8.210 nan 0.000 0.424 104 V N 1.206 121.061 119.914 -0.099 0.000 2.295 104 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 104 V C 2.442 178.483 176.094 -0.089 0.000 1.049 104 V CA 1.717 63.962 62.300 -0.092 0.000 1.024 104 V CB -0.687 31.106 31.823 -0.050 0.000 0.648 104 V HN 0.408 nan 8.190 nan 0.000 0.447 105 E N -0.212 119.947 120.200 -0.069 0.000 2.077 105 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 105 E C 2.120 178.674 176.600 -0.077 0.000 0.989 105 E CA 1.403 57.767 56.400 -0.059 0.000 0.800 105 E CB -0.240 29.435 29.700 -0.041 0.000 0.746 105 E HN 0.445 nan 8.360 nan 0.000 0.452 106 L N 1.183 122.344 121.223 -0.102 0.000 2.046 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 106 L C 2.536 179.321 176.870 -0.141 0.000 1.077 106 L CA 2.436 57.204 54.840 -0.120 0.000 0.747 106 L CB -1.019 40.949 42.059 -0.151 0.000 0.896 106 L HN 0.208 nan 8.230 nan 0.000 0.432 107 T N -3.296 111.137 114.554 -0.202 0.000 2.746 107 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 107 T C 1.843 176.489 174.700 -0.089 0.000 1.039 107 T CA 1.689 63.645 62.100 -0.241 0.000 1.142 107 T CB -0.589 68.029 68.868 -0.416 0.000 0.866 107 T HN 0.515 nan 8.240 nan 0.000 0.444 108 Q N 0.615 120.376 119.800 -0.065 0.000 2.050 108 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 108 Q C 2.491 178.504 176.000 0.021 0.000 0.980 108 Q CA 1.632 57.432 55.803 -0.006 0.000 0.840 108 Q CB -0.412 28.314 28.738 -0.020 0.000 0.898 108 Q HN 0.521 nan 8.270 nan 0.000 0.424 109 L N -0.330 120.882 121.223 -0.018 0.000 2.056 109 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 109 L C 2.445 179.306 176.870 -0.014 0.000 1.078 109 L CA 0.899 55.726 54.840 -0.022 0.000 0.749 109 L CB -0.566 41.466 42.059 -0.045 0.000 0.901 109 L HN 0.244 nan 8.230 nan 0.000 0.433 110 A N -0.673 122.136 122.820 -0.018 0.000 1.933 110 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 110 A C 2.089 179.690 177.584 0.028 0.000 1.175 110 A CA 1.871 53.901 52.037 -0.012 0.000 0.628 110 A CB -0.787 18.192 19.000 -0.035 0.000 0.814 110 A HN 0.491 nan 8.150 nan 0.000 0.444 111 H N 0.382 119.433 119.070 -0.031 0.000 2.389 111 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 111 H C 1.877 177.199 175.328 -0.009 0.000 1.081 111 H CA 1.849 57.894 56.048 -0.006 0.000 1.345 111 H CB -0.055 29.711 29.762 0.007 0.000 1.393 111 H HN 0.412 nan 8.280 nan 0.000 0.520 112 N N 0.047 118.741 118.700 -0.010 0.000 2.166 112 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 112 N C 1.900 177.362 175.510 -0.080 0.000 1.019 112 N CA 1.006 54.022 53.050 -0.056 0.000 0.856 112 N CB -0.367 38.112 38.487 -0.014 0.000 0.993 112 N HN 0.340 nan 8.380 nan 0.000 0.426 113 L N 0.084 121.270 121.223 -0.062 0.000 2.072 113 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 113 L C 0.077 176.903 176.870 -0.073 0.000 1.079 113 L CA 1.417 56.222 54.840 -0.057 0.000 0.752 113 L CB -0.135 41.899 42.059 -0.041 0.000 0.906 113 L HN 0.061 nan 8.230 nan 0.000 0.436 114 N N -1.099 117.547 118.700 -0.089 0.000 2.653 114 N HA 0.247 4.986 4.740 -0.000 0.000 0.261 114 N C -2.389 173.037 175.510 -0.140 0.000 1.216 114 N CA -1.709 51.287 53.050 -0.090 0.000 0.784 114 N CB 1.210 39.670 38.487 -0.045 0.000 1.327 114 N HN -0.111 nan 8.380 nan 0.000 0.539 115 P HA 0.054 nan 4.420 nan 0.000 0.228 115 P C 1.115 178.366 177.300 -0.081 0.000 1.151 115 P CA 0.659 63.494 63.100 -0.442 0.000 0.770 115 P CB 0.154 31.576 31.700 -0.462 0.000 0.786 116 G N -0.375 108.403 108.800 -0.036 0.000 2.712 116 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 116 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 116 G C 0.607 175.535 174.900 0.046 0.000 1.142 116 G CA -0.195 44.914 45.100 0.016 0.000 0.789 116 G HN 0.220 nan 8.290 nan 0.000 0.535 117 L N 1.055 122.313 121.223 0.059 0.000 2.499 117 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 117 L C 0.412 177.362 176.870 0.133 0.000 1.195 117 L CA 0.239 55.126 54.840 0.079 0.000 0.882 117 L CB 0.707 42.811 42.059 0.075 0.000 1.133 117 L HN 0.064 nan 8.230 nan 0.000 0.483 118 K N 3.509 123.972 120.400 0.104 0.000 2.139 118 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 118 K C -0.874 175.842 176.600 0.193 0.000 0.983 118 K CA -0.562 55.786 56.287 0.101 0.000 0.890 118 K CB 1.866 34.376 32.500 0.017 0.000 1.090 118 K HN 0.397 nan 8.250 nan 0.000 0.445 119 F N -0.797 119.142 119.950 -0.018 0.000 2.591 119 F HA 0.584 5.110 4.527 -0.000 0.000 0.309 119 F C -1.231 174.550 175.800 -0.032 0.000 1.098 119 F CA -1.197 56.787 58.000 -0.027 0.000 0.937 119 F CB 0.809 39.794 39.000 -0.025 0.000 1.250 119 F HN 0.240 nan 8.300 nan 0.000 0.447 120 I N 4.053 124.701 120.570 0.129 0.000 2.412 120 I HA 0.566 4.736 4.170 -0.000 0.000 0.296 120 I C -0.891 175.327 176.117 0.168 0.000 0.987 120 I CA -1.313 60.005 61.300 0.031 0.000 1.180 120 I CB 1.857 39.864 38.000 0.012 0.000 1.340 120 I HN 0.664 nan 8.210 nan 0.000 0.455 121 V N 7.865 127.844 119.914 0.108 0.000 2.495 121 V HA 0.530 4.649 4.120 -0.000 0.000 0.298 121 V C -0.418 175.713 176.094 0.061 0.000 1.031 121 V CA -0.478 61.915 62.300 0.155 0.000 0.871 121 V CB 1.854 33.822 31.823 0.240 0.000 0.988 121 V HN 0.501 nan 8.190 nan 0.000 0.432 122 I N 6.139 126.750 120.570 0.068 0.000 2.321 122 I HA 0.546 4.715 4.170 -0.000 0.000 0.291 122 I C 0.049 176.200 176.117 0.056 0.000 0.998 122 I CA 0.059 61.389 61.300 0.049 0.000 1.227 122 I CB 1.745 39.782 38.000 0.063 0.000 1.368 122 I HN 0.687 nan 8.210 nan 0.000 0.466 123 T N 2.853 117.437 114.554 0.050 0.000 2.868 123 T HA 0.433 4.783 4.350 -0.000 0.000 0.306 123 T C 0.729 175.471 174.700 0.069 0.000 1.224 123 T CA -0.254 61.881 62.100 0.058 0.000 1.012 123 T CB 1.680 70.582 68.868 0.057 0.000 1.221 123 T HN 0.688 nan 8.240 nan 0.000 0.499 124 G N 1.787 110.642 108.800 0.093 0.000 2.777 124 G HA2 0.108 4.068 3.960 -0.000 0.000 0.211 124 G HA3 0.108 4.068 3.960 -0.000 0.000 0.211 124 G C 0.479 175.477 174.900 0.164 0.000 1.149 124 G CA 0.008 45.205 45.100 0.162 0.000 0.785 124 G HN 0.596 nan 8.290 nan 0.000 0.536 125 N N 0.148 118.902 118.700 0.090 0.000 2.746 125 N HA 0.294 5.034 4.740 -0.000 0.000 0.250 125 N C -1.941 173.581 175.510 0.020 0.000 1.146 125 N CA -2.196 50.877 53.050 0.038 0.000 0.828 125 N CB 2.192 40.700 38.487 0.036 0.000 1.158 125 N HN -0.142 nan 8.380 nan 0.000 0.519 126 P HA 0.025 nan 4.420 nan 0.000 0.234 126 P C -0.201 177.094 177.300 -0.008 0.000 1.167 126 P CA 0.795 63.894 63.100 -0.002 0.000 0.763 126 P CB 0.520 32.214 31.700 -0.009 0.000 0.835 127 D N -0.468 119.926 120.400 -0.011 0.000 2.339 127 D HA 0.012 4.652 4.640 -0.000 0.000 0.217 127 D C 1.033 177.332 176.300 -0.003 0.000 1.050 127 D CA 0.335 54.328 54.000 -0.012 0.000 0.856 127 D CB 0.149 40.937 40.800 -0.019 0.000 0.922 127 D HN 0.264 nan 8.370 nan 0.000 0.518 128 S N 0.778 116.482 115.700 0.007 0.000 2.624 128 S HA 0.184 4.654 4.470 -0.000 0.000 0.263 128 S C -1.486 173.127 174.600 0.022 0.000 1.287 128 S CA -0.962 57.248 58.200 0.016 0.000 0.990 128 S CB 1.664 64.881 63.200 0.028 0.000 0.950 128 S HN -0.189 nan 8.310 nan 0.000 0.561 129 P HA -0.073 nan 4.420 nan 0.000 0.215 129 P C 1.646 178.986 177.300 0.066 0.000 1.157 129 P CA 1.056 64.175 63.100 0.032 0.000 0.863 129 P CB -0.155 31.558 31.700 0.022 0.000 0.787 130 L N -0.751 120.523 121.223 0.084 0.000 2.046 130 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 130 L C 2.702 179.694 176.870 0.204 0.000 1.077 130 L CA 1.643 56.587 54.840 0.173 0.000 0.747 130 L CB -1.143 40.991 42.059 0.125 0.000 0.896 130 L HN -0.057 nan 8.230 nan 0.000 0.432 131 A N 0.089 122.968 122.820 0.098 0.000 1.877 131 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 131 A C 2.527 180.104 177.584 -0.011 0.000 1.186 131 A CA 2.088 54.148 52.037 0.038 0.000 0.620 131 A CB -0.805 18.206 19.000 0.018 0.000 0.822 131 A HN 0.521 nan 8.150 nan 0.000 0.443 132 S N 0.024 115.724 115.700 0.000 0.000 2.399 132 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 132 S C 1.503 176.076 174.600 -0.045 0.000 1.022 132 S CA 1.485 59.670 58.200 -0.024 0.000 0.983 132 S CB -0.453 62.740 63.200 -0.012 0.000 0.803 132 S HN 0.676 nan 8.310 nan 0.000 0.480 133 E N 1.937 122.134 120.200 -0.005 0.000 2.435 133 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 133 E C 0.830 177.277 176.600 -0.256 0.000 1.029 133 E CA 0.387 56.779 56.400 -0.015 0.000 0.865 133 E CB 0.109 29.898 29.700 0.149 0.000 0.833 133 E HN 0.728 nan 8.360 nan 0.000 0.510 134 S N 0.536 115.964 115.700 -0.454 0.000 2.584 134 S HA 0.014 4.484 4.470 -0.000 0.000 0.270 134 S C 0.679 174.878 174.600 -0.670 0.000 1.346 134 S CA -0.560 56.957 58.200 -1.138 0.000 1.018 134 S CB 1.107 63.910 63.200 -0.662 0.000 0.899 134 S HN -0.005 nan 8.310 nan 0.000 0.542 135 D N 0.123 120.117 120.400 -0.676 0.000 2.194 135 D HA 0.062 4.702 4.640 -0.000 0.000 0.204 135 D C 0.049 176.202 176.300 -0.244 0.000 0.964 135 D CA 1.131 54.929 54.000 -0.336 0.000 0.846 135 D CB 0.153 40.805 40.800 -0.246 0.000 0.962 135 D HN 0.338 nan 8.370 nan 0.000 0.490 136 V N 0.629 120.388 119.914 -0.259 0.000 2.733 136 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 136 V C -0.681 175.312 176.094 -0.169 0.000 1.084 136 V CA -1.055 61.138 62.300 -0.178 0.000 0.905 136 V CB 2.570 34.310 31.823 -0.138 0.000 1.010 136 V HN 0.129 nan 8.190 nan 0.000 0.424 137 C N 6.860 126.075 119.300 -0.142 0.000 2.298 137 C HA 0.753 5.213 4.460 -0.000 0.000 0.323 137 C C -0.411 174.501 174.990 -0.130 0.000 1.284 137 C CA -0.430 58.525 59.018 -0.106 0.000 1.577 137 C CB -0.645 27.049 27.740 -0.077 0.000 2.249 137 C HN 0.846 nan 8.230 nan 0.000 0.497 138 L N 6.216 127.361 121.223 -0.131 0.000 2.287 138 L HA 0.435 4.774 4.340 -0.000 0.000 0.287 138 L C 0.373 177.209 176.870 -0.057 0.000 1.022 138 L CA 0.111 54.843 54.840 -0.180 0.000 0.814 138 L CB 1.589 43.492 42.059 -0.261 0.000 1.217 138 L HN 0.649 nan 8.230 nan 0.000 0.420 139 S N -0.092 115.594 115.700 -0.024 0.000 2.578 139 S HA 0.206 4.676 4.470 -0.000 0.000 0.283 139 S C 1.129 175.769 174.600 0.067 0.000 1.195 139 S CA -0.546 57.672 58.200 0.030 0.000 1.050 139 S CB 1.706 64.925 63.200 0.031 0.000 1.012 139 S HN 0.787 nan 8.310 nan 0.000 0.511 140 T N -0.760 113.840 114.554 0.075 0.000 3.055 140 T HA 0.232 4.582 4.350 -0.000 0.000 0.265 140 T C 1.528 176.279 174.700 0.083 0.000 1.111 140 T CA 0.668 62.815 62.100 0.079 0.000 1.118 140 T CB -0.405 68.501 68.868 0.063 0.000 0.909 140 T HN 1.210 nan 8.240 nan 0.000 0.501 141 G N 1.414 110.272 108.800 0.097 0.000 2.205 141 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 141 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 141 G C 0.303 175.305 174.900 0.169 0.000 0.980 141 G CA 0.576 45.737 45.100 0.102 0.000 0.632 141 G HN 1.133 nan 8.290 nan 0.000 0.533 142 H N 0.031 119.113 119.070 0.019 0.000 2.750 142 H HA -0.120 4.436 4.556 -0.000 0.000 0.327 142 H C -1.718 173.618 175.328 0.012 0.000 1.199 142 H CA 1.117 57.174 56.048 0.015 0.000 1.149 142 H CB -1.276 28.494 29.762 0.013 0.000 1.543 142 H HN 0.619 nan 8.280 nan 0.000 0.427 143 P HA 0.308 nan 4.420 nan 0.000 0.272 143 P C -0.271 176.964 177.300 -0.109 0.000 1.223 143 P CA 0.070 63.148 63.100 -0.037 0.000 0.784 143 P CB 0.647 32.332 31.700 -0.024 0.000 0.923 144 A N 2.642 125.431 122.820 -0.052 0.000 2.488 144 A HA 0.126 4.446 4.320 -0.000 0.000 0.249 144 A C 0.661 178.210 177.584 -0.057 0.000 1.083 144 A CA -0.318 51.687 52.037 -0.054 0.000 0.768 144 A CB -0.272 18.719 19.000 -0.015 0.000 1.017 144 A HN 0.498 nan 8.150 nan 0.000 0.496 145 E N 1.413 121.574 120.200 -0.065 0.000 2.398 145 E HA 0.112 4.462 4.350 -0.000 0.000 0.263 145 E C 1.219 177.801 176.600 -0.030 0.000 1.046 145 E CA 0.222 56.593 56.400 -0.048 0.000 0.908 145 E CB 0.881 30.553 29.700 -0.046 0.000 0.963 145 E HN 0.633 nan 8.360 nan 0.000 0.431 146 V N -0.818 119.081 119.914 -0.025 0.000 3.649 146 V HA 0.015 4.135 4.120 -0.000 0.000 0.275 146 V C 1.264 177.349 176.094 -0.016 0.000 1.281 146 V CA -0.531 61.757 62.300 -0.019 0.000 1.143 146 V CB -0.658 31.155 31.823 -0.018 0.000 0.892 146 V HN 0.657 nan 8.190 nan 0.000 0.441 147 C N 3.516 122.806 119.300 -0.016 0.000 2.431 147 C HA 0.044 4.503 4.460 -0.000 0.000 0.397 147 C C 2.608 177.593 174.990 -0.009 0.000 1.436 147 C CA 1.311 60.322 59.018 -0.011 0.000 1.596 147 C CB 0.158 27.891 27.740 -0.012 0.000 2.550 147 C HN 0.835 nan 8.230 nan 0.000 0.596 148 T N 3.068 117.619 114.554 -0.006 0.000 2.929 148 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 148 T C 1.207 175.906 174.700 -0.002 0.000 1.085 148 T CA 1.710 63.807 62.100 -0.004 0.000 1.125 148 T CB -0.285 68.583 68.868 -0.001 0.000 0.874 148 T HN 0.775 nan 8.240 nan 0.000 0.494 149 L N 0.569 121.791 121.223 -0.002 0.000 2.607 149 L HA 0.429 4.769 4.340 -0.000 0.000 0.228 149 L C 1.550 178.419 176.870 -0.002 0.000 1.123 149 L CA -0.035 54.805 54.840 0.000 0.000 0.890 149 L CB -0.941 41.119 42.059 0.002 0.000 1.103 149 L HN 0.629 nan 8.230 nan 0.000 0.468 153 P HA 0.258 nan 4.420 nan 0.000 0.270 153 P C 0.243 177.534 177.300 -0.016 0.000 1.242 153 P CA 0.056 63.145 63.100 -0.018 0.000 0.768 153 P CB 0.742 32.436 31.700 -0.011 0.000 0.820 154 T N -0.639 113.902 114.554 -0.021 0.000 3.444 154 T HA 0.009 4.359 4.350 -0.000 0.000 0.171 154 T C 1.576 176.265 174.700 -0.019 0.000 0.918 154 T CA 0.368 62.457 62.100 -0.018 0.000 0.974 154 T CB -0.975 67.883 68.868 -0.018 0.000 1.239 154 T HN 0.168 nan 8.240 nan 0.000 0.300 155 T N 3.559 118.098 114.554 -0.025 0.000 2.759 155 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 155 T C 2.384 177.070 174.700 -0.023 0.000 1.042 155 T CA 2.177 64.263 62.100 -0.024 0.000 1.140 155 T CB -0.800 68.050 68.868 -0.030 0.000 0.864 155 T HN 0.691 nan 8.240 nan 0.000 0.455 156 S N 2.290 117.969 115.700 -0.035 0.000 2.356 156 S HA -0.183 4.286 4.470 -0.000 0.000 0.223 156 S C 2.345 176.941 174.600 -0.008 0.000 1.032 156 S CA 1.743 59.925 58.200 -0.031 0.000 1.005 156 S CB -1.399 61.771 63.200 -0.050 0.000 0.867 156 S HN 0.727 nan 8.310 nan 0.000 0.449 157 T N -0.774 113.776 114.554 -0.008 0.000 2.951 157 T HA -0.040 4.310 4.350 -0.000 0.000 0.268 157 T C 1.854 176.556 174.700 0.003 0.000 1.073 157 T CA 1.589 63.689 62.100 0.000 0.000 1.134 157 T CB -1.291 67.576 68.868 -0.003 0.000 0.884 157 T HN 0.434 nan 8.240 nan 0.000 0.479 158 T N 1.938 116.491 114.554 -0.001 0.000 2.777 158 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 158 T C 1.269 175.973 174.700 0.007 0.000 1.040 158 T CA 0.475 62.575 62.100 -0.000 0.000 1.141 158 T CB -0.468 68.397 68.868 -0.005 0.000 0.868 158 T HN 0.248 nan 8.240 nan 0.000 0.444 162 V N 2.525 122.447 119.914 0.014 0.000 2.358 162 V HA -0.009 4.111 4.120 -0.000 0.000 0.246 162 V C 2.411 178.521 176.094 0.027 0.000 1.047 162 V CA 2.081 64.385 62.300 0.007 0.000 1.035 162 V CB -0.578 31.246 31.823 0.002 0.000 0.658 162 V HN 0.540 nan 8.190 nan 0.000 0.452 163 I N 0.835 121.450 120.570 0.074 0.000 2.208 163 I HA -0.212 3.957 4.170 -0.000 0.000 0.245 163 I C 2.627 178.828 176.117 0.139 0.000 1.097 163 I CA 1.745 63.139 61.300 0.157 0.000 1.363 163 I CB -1.035 37.079 38.000 0.190 0.000 1.051 163 I HN 0.426 nan 8.210 nan 0.000 0.413 164 G N 0.795 109.646 108.800 0.085 0.000 2.491 164 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 164 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 164 G C 1.233 176.100 174.900 -0.054 0.000 1.180 164 G CA 1.257 46.383 45.100 0.043 0.000 0.774 164 G HN 0.300 nan 8.290 nan 0.000 0.562 165 D N 0.570 120.937 120.400 -0.056 0.000 2.104 165 D HA -0.089 4.551 4.640 -0.000 0.000 0.194 165 D C 2.540 178.788 176.300 -0.087 0.000 0.994 165 D CA 0.563 54.507 54.000 -0.093 0.000 0.830 165 D CB -0.294 40.469 40.800 -0.063 0.000 0.959 165 D HN 0.393 nan 8.370 nan 0.000 0.452 166 I N 0.499 121.042 120.570 -0.045 0.000 2.127 166 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 166 I C 2.454 178.577 176.117 0.009 0.000 1.075 166 I CA 0.823 62.088 61.300 -0.058 0.000 1.334 166 I CB -0.207 37.713 38.000 -0.134 0.000 1.040 166 I HN -0.008 nan 8.210 nan 0.000 0.405 167 L N -0.222 121.063 121.223 0.104 0.000 2.042 167 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 167 L C 2.577 179.513 176.870 0.109 0.000 1.076 167 L CA 1.122 56.091 54.840 0.215 0.000 0.749 167 L CB -0.603 41.676 42.059 0.366 0.000 0.893 167 L HN 0.110 nan 8.230 nan 0.000 0.432 168 V N -0.794 118.980 119.914 -0.234 0.000 2.307 168 V HA -0.235 3.884 4.120 -0.000 0.000 0.245 168 V C 2.382 178.372 176.094 -0.174 0.000 1.045 168 V CA 1.530 63.540 62.300 -0.483 0.000 1.024 168 V CB -0.124 31.293 31.823 -0.677 0.000 0.651 168 V HN 0.181 nan 8.190 nan 0.000 0.449 169 V N -0.434 119.409 119.914 -0.119 0.000 2.295 169 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 169 V C 2.568 178.647 176.094 -0.024 0.000 1.049 169 V CA 1.691 63.951 62.300 -0.067 0.000 1.024 169 V CB -0.687 31.096 31.823 -0.065 0.000 0.648 169 V HN 0.517 nan 8.190 nan 0.000 0.447 170 Q N -0.073 119.726 119.800 -0.002 0.000 2.119 170 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 170 Q C 1.434 177.462 176.000 0.046 0.000 0.972 170 Q CA 0.986 56.803 55.803 0.024 0.000 0.847 170 Q CB -0.668 28.096 28.738 0.043 0.000 0.903 170 Q HN 0.618 nan 8.270 nan 0.000 0.433 174 R N 1.193 121.696 120.500 0.005 0.000 2.090 174 R HA -0.022 4.318 4.340 -0.000 0.000 0.228 174 R C 2.007 178.281 176.300 -0.043 0.000 1.110 174 R CA 2.128 58.226 56.100 -0.003 0.000 0.973 174 R CB -0.441 29.863 30.300 0.005 0.000 0.869 174 R HN 0.373 nan 8.270 nan 0.000 0.440 175 T N -1.686 112.796 114.554 -0.119 0.000 3.113 175 T HA 0.025 4.375 4.350 -0.000 0.000 0.256 175 T C 0.345 175.013 174.700 -0.053 0.000 1.131 175 T CA 0.080 62.004 62.100 -0.294 0.000 1.074 175 T CB -0.077 68.466 68.868 -0.541 0.000 0.944 175 T HN 0.330 nan 8.240 nan 0.000 0.516 176 E N 0.157 120.373 120.200 0.027 0.000 2.476 176 E HA -0.203 4.147 4.350 -0.000 0.000 0.251 176 E C -0.491 176.178 176.600 0.116 0.000 1.130 176 E CA -0.088 56.352 56.400 0.066 0.000 0.736 176 E CB -2.251 27.480 29.700 0.051 0.000 1.298 176 E HN 0.658 nan 8.360 nan 0.000 0.400 177 F N 1.994 121.937 119.950 -0.012 0.000 2.623 177 F HA -0.022 4.505 4.527 -0.000 0.000 0.383 177 F C 1.276 177.093 175.800 0.028 0.000 1.077 177 F CA 1.179 59.192 58.000 0.022 0.000 1.268 177 F CB 0.588 39.606 39.000 0.029 0.000 1.053 177 F HN 0.025 nan 8.300 nan 0.000 0.571 178 T N 3.633 117.862 114.554 -0.542 0.000 2.952 178 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 178 T C 0.875 175.320 174.700 -0.426 0.000 1.024 178 T CA -0.739 61.153 62.100 -0.347 0.000 1.029 178 T CB 1.484 70.222 68.868 -0.216 0.000 1.094 178 T HN 0.610 nan 8.240 nan 0.000 0.515 179 I N 0.798 121.249 120.570 -0.198 0.000 2.394 179 I HA -0.039 4.131 4.170 -0.000 0.000 0.251 179 I C 2.670 178.762 176.117 -0.041 0.000 1.136 179 I CA 1.578 62.813 61.300 -0.109 0.000 1.425 179 I CB -0.445 37.501 38.000 -0.090 0.000 1.079 179 I HN 0.873 nan 8.210 nan 0.000 0.425 180 E N 0.276 120.421 120.200 -0.092 0.000 2.077 180 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 180 E C 2.058 178.607 176.600 -0.085 0.000 0.989 180 E CA 1.749 58.115 56.400 -0.056 0.000 0.800 180 E CB -0.340 29.327 29.700 -0.056 0.000 0.746 180 E HN 0.739 nan 8.360 nan 0.000 0.452 181 E N -1.167 118.890 120.200 -0.239 0.000 2.106 181 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 181 E C 1.977 178.506 176.600 -0.119 0.000 0.984 181 E CA 1.237 57.478 56.400 -0.264 0.000 0.806 181 E CB -0.396 29.004 29.700 -0.499 0.000 0.750 181 E HN 0.603 nan 8.360 nan 0.000 0.458 182 Y N 2.113 122.204 120.300 -0.349 0.000 2.081 182 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 182 Y C 2.626 178.631 175.900 0.174 0.000 1.163 182 Y CA 2.097 60.276 58.100 0.132 0.000 1.135 182 Y CB -0.481 38.003 38.460 0.040 0.000 0.970 182 Y HN 0.063 nan 8.280 nan 0.000 0.498 183 S N -0.190 115.580 115.700 0.116 0.000 2.399 183 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 183 S C 1.832 176.426 174.600 -0.009 0.000 1.022 183 S CA 1.267 59.486 58.200 0.032 0.000 0.983 183 S CB -0.436 62.822 63.200 0.097 0.000 0.803 183 S HN 0.431 nan 8.310 nan 0.000 0.480 184 K N 0.935 121.338 120.400 0.006 0.000 2.439 184 K HA 0.129 4.449 4.320 -0.000 0.000 0.197 184 K C 1.401 177.977 176.600 -0.040 0.000 1.041 184 K CA 0.475 56.761 56.287 -0.002 0.000 0.970 184 K CB -0.100 32.408 32.500 0.013 0.000 0.773 184 K HN 0.465 nan 8.250 nan 0.000 0.479 185 R N -0.228 120.220 120.500 -0.087 0.000 2.509 185 R HA 0.136 4.475 4.340 -0.000 0.000 0.300 185 R C -0.447 175.454 176.300 -0.665 0.000 0.985 185 R CA -0.013 55.925 56.100 -0.270 0.000 1.092 185 R CB 0.454 30.627 30.300 -0.213 0.000 1.237 185 R HN 0.145 nan 8.270 nan 0.000 0.546 186 H N -1.421 117.438 119.070 -0.352 0.000 2.980 186 H HA 0.170 4.725 4.556 -0.000 0.000 0.367 186 H C -0.577 174.654 175.328 -0.162 0.000 1.206 186 H CA -1.113 54.651 56.048 -0.473 0.000 1.126 186 H CB 0.822 29.959 29.762 -1.042 0.000 1.838 186 H HN 0.141 nan 8.280 nan 0.000 0.552 187 H N -0.680 118.490 119.070 0.167 0.000 2.745 187 H HA 0.214 4.770 4.556 -0.000 0.000 0.373 187 H C 1.413 176.885 175.328 0.240 0.000 1.226 187 H CA 0.096 56.260 56.048 0.192 0.000 1.435 187 H CB 0.408 30.280 29.762 0.184 0.000 1.461 187 H HN 0.788 nan 8.280 nan 0.000 0.616 188 G N 0.376 109.386 108.800 0.350 0.000 2.471 188 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 188 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 188 G C 1.682 176.722 174.900 0.233 0.000 1.125 188 G CA 0.316 45.554 45.100 0.229 0.000 0.775 188 G HN 0.868 nan 8.290 nan 0.000 0.548 189 G N 0.038 109.076 108.800 0.397 0.000 2.450 189 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 189 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 189 G C 1.477 176.387 174.900 0.017 0.000 1.130 189 G CA 0.696 45.928 45.100 0.221 0.000 0.760 189 G HN 0.475 nan 8.290 nan 0.000 0.557 190 Y N -0.558 119.660 120.300 -0.137 0.000 2.403 190 Y HA 0.110 4.660 4.550 -0.000 0.000 0.291 190 Y C 2.079 178.019 175.900 0.065 0.000 1.143 190 Y CA 0.558 58.614 58.100 -0.074 0.000 1.257 190 Y CB 0.118 38.457 38.460 -0.202 0.000 0.984 190 Y HN 0.118 nan 8.280 nan 0.000 0.550 191 L N -1.199 120.141 121.223 0.196 0.000 2.769 191 L HA 0.327 4.667 4.340 -0.000 0.000 0.240 191 L C 1.282 178.202 176.870 0.085 0.000 1.163 191 L CA 0.438 55.364 54.840 0.145 0.000 0.962 191 L CB 0.182 42.324 42.059 0.139 0.000 1.258 191 L HN 0.189 nan 8.230 nan 0.000 0.513 192 G N -0.511 108.332 108.800 0.072 0.000 2.246 192 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.273 192 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.273 192 G C 0.090 175.021 174.900 0.052 0.000 1.055 192 G CA 0.563 45.691 45.100 0.047 0.000 0.851 192 G HN 0.527 nan 8.290 nan 0.000 0.500 193 E N 0.000 120.243 120.200 0.072 0.000 2.725 193 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 193 E CA 0.000 56.439 56.400 0.065 0.000 0.976 193 E CB 0.000 29.745 29.700 0.074 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440